State-of-health estimation and thermal runaway gases adsorption correction for lithium-ion batteries: A DFT study

IF 4.9 2区化学 Q2 CHEMISTRY, PHYSICAL Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-09-27 DOI:10.1016/j.colsurfa.2024.135456

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Abstract

The thermal runaway failure of lithium-ion batteries will release lots of pollutant gases (mainly H₂, CO, and CO₂), which will lead to serious safety accidents and economic loss. Therefore, the efficient adsorption and detection of leaking gases are crucial for the safe operation of lithium-ion batteries. The adsorption properties are studied by analyzing the E_ads, E_g, Q_MC, DOS, and static point potential. CuO modification can greatly enhance CO adsorption on the pristine SnSe monolayer. Meanwhile, to address the limitation of the existing adsorption studies of thermal runaway gas, we considered the zero-point vibrational energy and the adsorption energy correction of ambient temperature. The fitting of the corrected adsorption energy to the temperature is also realized to ensure the accuracy of the adsorption study. Furthermore, the health state estimation of lithium-ion batteries is achieved by the modified adsorption energy change of CO. This new approach improves the adsorption study of thermal runaway gases and has significant potential to ensure the safe operation of lithium-ion batteries in the future.

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锂离子电池的健康状态估计和热失控气体吸附校正：DFT 研究

锂离子电池的热失控失效会释放出大量污染气体（主要是 H2、CO 和 CO2），从而导致严重的安全事故和经济损失。因此，有效吸附和检测泄漏气体对锂离子电池的安全运行至关重要。本文通过分析 Eads、Eg、QMC、DOS 和静点电位来研究其吸附特性。CuO 改性可大大提高原始 SnSe 单层对 CO 的吸附。同时，针对现有热失控气体吸附研究的局限性，我们考虑了零点振动能和环境温度下的吸附能修正。同时还实现了修正后的吸附能与温度的拟合，以确保吸附研究的准确性。此外，通过修正 CO 的吸附能变化，实现了对锂离子电池健康状态的估计。这种新方法改进了热失控气体的吸附研究，对确保未来锂离子电池的安全运行具有重大潜力。

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来源期刊

Colloids and Surfaces A: Physicochemical and Engineering Aspects 化学-物理化学

CiteScore

8.70

自引率

9.60%

发文量

2421

审稿时长

56 days

期刊介绍： Colloids and Surfaces A: Physicochemical and Engineering Aspects is an international journal devoted to the science underlying applications of colloids and interfacial phenomena. The journal aims at publishing high quality research papers featuring new materials or new insights into the role of colloid and interface science in (for example) food, energy, minerals processing, pharmaceuticals or the environment.